(5-formyl-5-methyl-4-phenylsulfanylcyclohex-2-en-1-yl) acetate

C16H18O3S — CID 134865423

IUPAC(5-formyl-5-methyl-4-phenylsulfanylcyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1C=CC(Sc2ccccc2)C(C)(C=O)C1
InChIInChI=1S/C16H18O3S/c1-12(18)19-13-8-9-15(16(2,10-13)11-17)20-14-6-4-3-5-7-14/h3-9,11,13,15H,10H2,1-2H3
InChIKeyONXZETURSPJNOT-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.24
Rot. Bonds4

About (5-formyl-5-methyl-4-phenylsulfanylcyclohex-2-en-1-yl) acetate

(5-formyl-5-methyl-4-phenylsulfanylcyclohex-2-en-1-yl) acetate (PubChem CID 134865423) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is (5-formyl-5-methyl-4-phenylsulfanylcyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name(5-formyl-5-methyl-4-phenylsulfanylcyclohex-2-en-1-yl) acetate
PubChem CID134865423
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name(5-formyl-5-methyl-4-phenylsulfanylcyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1C=CC(Sc2ccccc2)C(C)(C=O)C1
InChIInChI=1S/C16H18O3S/c1-12(18)19-13-8-9-15(16(2,10-13)11-17)20-14-6-4-3-5-7-14/h3-9,11,13,15H,10H2,1-2H3
InChIKeyONXZETURSPJNOT-UHFFFAOYSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-Methyl-3-(2-oxoethyl)-5-phenylsulfanylpentan-2-yl] acetate
CID 154717057
4-(Phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 72755992
3,3-Dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one
CID 10082845
Prop-2-enyl 1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 25191173
(5-Formyl-5-methyl-2-phenylsulfanylcyclohexen-1-yl) acetate
CID 134936062
(4-Formyl-4-methyl-2-phenylsulfanylcyclohexen-1-yl) acetate
CID 134980825
Cyclohex-2-en-1-yl 2-phenylsulfanylpropanoate
CID 316909
Methyl 1-methyl-2-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 329219
[(1R)-3-formyl-2,4,4-trimethylcyclohex-2-en-1-yl] (3Z)-4-phenylsulfanylhexa-3,5-dienoate
CID 5384914
(3aR,4R,6aS)-4-(phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 11791477
1-(Phenylsulfanyl)-6-oxabicyclo[3.2.1]oct-3-en-7-one
CID 71329563
(3S,4S,5R)-3-(2,2-dimethylpropyl)-5-methyl-4-(phenylsulfanylmethyl)oxolan-2-one
CID 101993336

Frequently Asked Questions

What is the IUPAC name of (5-formyl-5-methyl-4-phenylsulfanylcyclohex-2-en-1-yl) acetate?
The IUPAC name of (5-formyl-5-methyl-4-phenylsulfanylcyclohex-2-en-1-yl) acetate (CID 134865423) is (5-formyl-5-methyl-4-phenylsulfanylcyclohex-2-en-1-yl) acetate.
What is the SMILES notation for (5-formyl-5-methyl-4-phenylsulfanylcyclohex-2-en-1-yl) acetate?
The canonical SMILES for (5-formyl-5-methyl-4-phenylsulfanylcyclohex-2-en-1-yl) acetate is CC(=O)OC1C=CC(Sc2ccccc2)C(C)(C=O)C1.
What is the InChIKey of (5-formyl-5-methyl-4-phenylsulfanylcyclohex-2-en-1-yl) acetate?
The InChIKey is ONXZETURSPJNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-12(18)19-13-8-9-15(16(2,10-13)11-17)20-14-6-4-3-5-7-14/h3-9,11,13,15H,10H2,1-2H3.
What are the key properties of (5-formyl-5-methyl-4-phenylsulfanylcyclohex-2-en-1-yl) acetate?
(5-formyl-5-methyl-4-phenylsulfanylcyclohex-2-en-1-yl) acetate has a molecular weight of 290.38 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formyl-5-methyl-4-phenylsulfanylcyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 134865423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).